MOLECULAR INFO
Charge / Multiplicity: |
0 1 |
Full point group
|
|
|
|
Full point group |
C1 |
NOp |
1 |
Polarizable Continuum Model (PCM)
|
|
Model: |
PCM |
Atomic radii |
SMD-Coulomb. |
Solvent |
Toluene |
|
Eps= 2.374100 |
|
Eps(inf)= 2.238315 |
JOB |
Energies
Energy |
Value |
Units |
SCF Done: |
-5534.76999804 |
Eh |
Energy |
Value |
Units |
HF |
-5534.769998 |
Eh |
Dipole moment (Debye)
Dipole moment
X |
Y |
Z |
Total |
-9.3710 |
-3.4833 |
-3.0185 |
10.4432 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-316.6457 |
-294.7034 |
-337.9730 |
28.4848 |
19.3834 |
14.7534 |
Report data This HTML file